tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate

C18H29F3N2O5 — CID 66969938

IUPACtert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CN1CC(C(F)(F)F)CC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29F3N2O5/c1-16(2,3)27-14(25)8-12(22-15(26)28-17(4,5)6)10-23-9-11(7-13(23)24)18(19,20)21/h11-12H,7-10H2,1-6H3,(H,22,26)/t11?,12-/m0/s1
InChIKeyXFNFACPJZMQHCX-KIYNQFGBSA-N
MW410.43 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate

tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate (PubChem CID 66969938) has the molecular formula C18H29F3N2O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate
PubChem CID66969938
Molecular FormulaC18H29F3N2O5
Molecular Weight410.43 g/mol
Exact Mass410.20
IUPAC Nametert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CN1CC(C(F)(F)F)CC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29F3N2O5/c1-16(2,3)27-14(25)8-12(22-15(26)28-17(4,5)6)10-23-9-11(7-13(23)24)18(19,20)21/h11-12H,7-10H2,1-6H3,(H,22,26)/t11?,12-/m0/s1
InChIKeyXFNFACPJZMQHCX-KIYNQFGBSA-N
XLogP3.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate (CID 66969938) is tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate is CC(C)(C)OC(=O)C[C@@H](CN1CC(C(F)(F)F)CC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate?
The InChIKey is XFNFACPJZMQHCX-KIYNQFGBSA-N. The full InChI is InChI=1S/C18H29F3N2O5/c1-16(2,3)27-14(25)8-12(22-15(26)28-17(4,5)6)10-23-9-11(7-13(23)24)18(19,20)21/h11-12H,7-10H2,1-6H3,(H,22,26)/t11?,12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate?
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate has a molecular weight of 410.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 66969938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).